2,3-dimethylpent-1-ene

• ChemBase ID: 110973
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CCC(C)C(=C)C
• Canonical SMILES: CCC(C(=C)C)C
• InChI: InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3
• InChIKey: LIMAEKMEXJTSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylpent-1-ene
• IUPAC Traditional name: 2,3-dimethyl-1-pentene
• Synonyms: 2,3-Dimethyl-1-pentene; 2,3-DIMETHYL-1-PENTENE; 2,3-二甲基-1-戊烯

Database IDs

• CAS Number: 3404-72-6
• EC Number: 222-285-2
• MDL Number: MFCD00027075
• Beilstein Number: 1719391
• PubChem SID: 162096196; 24865793
• PubChem CID: 18851

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9129617
• LogD (pH = 7.4): 2.9129617
• Log P: 2.9129617
• Molar Refractivity: 33.6819 cm^3
• Polarizability: 13.44952 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C(lit.)
• Flash Point: 1.4 °F; -17 °C
• Density: 0.707 g/mL at 20 °C
• Refractive Index: n20/D 1.403

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 16-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: CH3CH2CH(CH3)C(CH3)=CH2

DETAILS

MP Biomedicals - 05217276

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 41220

Packaging
5 mL in glass bottle